1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C20H27Cl2N3O — CID 90645385

IUPAC1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIInChI=1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2/t17-,18+,20+/m1/s1
InChIKeyLWDJYEJRZVMWMH-HBFSDRIKSA-N
MW396.36 g/mol
LogP3.35
Rot. Bonds3

About 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 90645385) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID90645385
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIInChI=1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2/t17-,18+,20+/m1/s1
InChIKeyLWDJYEJRZVMWMH-HBFSDRIKSA-N
XLogP3.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone with MolForge

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393
(S)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((S)-1-(pyrrolidin-1-yl)ethyl)piperazine-1-carboxylate
CID 11069974
2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
CID 5244802
2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 6603740
1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2-ylmethyl}-pyrrolidin-3-one
CID 9891527
(-)-U-50488 Hydrochloride
CID 9931141

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 90645385) is 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21.
What is the InChIKey of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is LWDJYEJRZVMWMH-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2/t17-,18+,20+/m1/s1.
What are the key properties of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 396.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 90645385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).